CID 138007931

2-(4-ethyl-3-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl)acetic acid

Structural Information

Molecular Formula
C7H11N3O3
SMILES
CCN1C(=NN(C1=O)CC(=O)O)C
InChI
InChI=1S/C7H11N3O3/c1-3-9-5(2)8-10(7(9)13)4-6(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKey
PWFDXPAAUFJSSA-UHFFFAOYSA-N
Compound name
2-(4-ethyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.08005 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.087326 136.8
[M+Na]+ 208.069268 147.5
[M-H]- 184.072774 136.1
[M+NH4]+ 203.113873 154.3
[M+K]+ 224.043208 145.8
[M+H-H2O]+ 168.077310 129.9
[M+HCOO]- 230.078251 157.3
[M+CH3COO]- 244.093901 179.9
[M+Na-2H]- 206.054716 139.8
[M]+ 185.07950142 139.8
[M]- 185.08059858 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.